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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H5NO (nitrosobenzene)
1A' CS
1910171554
InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H INChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5941 |
0.0000 |
|
0.5513 |
-0.2214 |
0.0000 |
| C2 |
-1.0522 |
-0.3235 |
0.0000 |
|
-0.6923 |
-0.8559 |
0.0000 |
| C3 |
-0.7632 |
-1.6760 |
0.0000 |
|
-1.8397 |
-0.0838 |
0.0000 |
| C4 |
0.5650 |
-2.1085 |
0.0000 |
|
-1.7461 |
1.3099 |
0.0000 |
| C5 |
1.6089 |
-1.1899 |
0.0000 |
|
-0.5048 |
1.9364 |
0.0000 |
| C6 |
1.3254 |
0.1692 |
0.0000 |
|
0.6508 |
1.1669 |
0.0000 |
| N7 |
-0.1857 |
2.0227 |
0.0000 |
|
1.8078 |
-0.9260 |
0.0000 |
| O8 |
-1.3368 |
2.3989 |
0.0000 |
|
1.7282 |
-2.1343 |
0.0000 |
| H9 |
-2.0681 |
0.0450 |
0.0000 |
|
-0.7287 |
-1.9360 |
0.0000 |
| H10 |
-1.5650 |
-2.4021 |
0.0000 |
|
-2.8123 |
-0.5574 |
0.0000 |
| H11 |
0.7821 |
-3.1684 |
0.0000 |
|
-2.6489 |
1.9063 |
0.0000 |
| H12 |
2.6343 |
-1.5328 |
0.0000 |
|
-0.4410 |
3.0157 |
0.0000 |
| H13 |
2.1075 |
0.9163 |
0.0000 |
|
1.6356 |
1.6144 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
N7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3961 |
2.3950 |
2.7610 |
2.4024 |
1.3919 |
1.4406 |
2.2459 |
2.1398 |
3.3804 |
3.8430 |
3.3858 |
2.1320 |
| C2 |
1.3961 |
|
1.3830 |
2.4086 |
2.7986 |
2.4281 |
2.5011 |
2.7373 |
1.0807 |
2.1410 |
3.3850 |
3.8798 |
3.3943 |
| C3 |
2.3950 |
1.3830 |
|
1.3969 |
2.4214 |
2.7870 |
3.7435 |
4.1151 |
2.1598 |
1.0817 |
2.1483 |
3.4006 |
3.8680 |
| C4 |
2.7610 |
2.4086 |
1.3969 |
|
1.3904 |
2.4012 |
4.1988 |
4.8922 |
3.4016 |
2.1502 |
1.0819 |
2.1479 |
3.3954 |
| C5 |
2.4024 |
2.7986 |
2.4214 |
1.3904 |
|
1.3884 |
3.6799 |
4.6429 |
3.8788 |
3.3975 |
2.1443 |
1.0812 |
2.1645 |
| C6 |
1.3919 |
2.4281 |
2.7870 |
2.4012 |
1.3884 |
| 2.3915 |
3.4726 |
3.3958 |
3.8686 |
3.3815 |
2.1471 |
1.0816 |
| N7 |
1.4406 |
2.5011 |
3.7435 |
4.1988 |
3.6799 |
2.3915 |
|
1.2109 |
2.7303 |
4.6348 |
5.2806 |
4.5381 |
2.5462 |
| O8 |
2.2459 |
2.7373 |
4.1151 |
4.8922 |
4.6429 |
3.4726 |
1.2109 |
| 2.4649 |
4.8065 |
5.9569 |
5.5882 |
3.7498 |
| H9 |
2.1398 |
1.0807 |
2.1598 |
3.4016 |
3.8788 |
3.3958 |
2.7303 |
2.4649 |
| 2.4984 |
4.2953 |
4.9601 |
4.2656 |
| H10 |
3.3804 |
2.1410 |
1.0817 |
2.1502 |
3.3975 |
3.8686 |
4.6348 |
4.8065 |
2.4984 |
| 2.4690 |
4.2884 |
4.9497 |
| H11 |
3.8430 |
3.3850 |
2.1483 |
1.0819 |
2.1443 |
3.3815 |
5.2806 |
5.9569 |
4.2953 |
2.4690 |
| 2.4710 |
4.2944 |
| H12 |
3.3858 |
3.8798 |
3.4006 |
2.1479 |
1.0812 |
2.1471 |
4.5381 |
5.5882 |
4.9601 |
4.2884 |
2.4710 |
| 2.5051 |
| H13 |
2.1320 |
3.3943 |
3.8680 |
3.3954 |
2.1645 |
1.0816 |
2.5462 |
3.7498 |
4.2656 |
4.9497 |
4.2944 |
2.5051 |
|
Maximum atom distance is 5.9569Å
between atoms O8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.033 |
|
C1 |
C6 |
C5 |
119.558 |
|
C1 |
N7 |
O8 |
115.509 |
|
C2 |
C1 |
C6 |
121.132 |
|
C2 |
C1 |
N7 |
123.684 |
|
C2 |
C3 |
C4 |
120.093 |
|
C3 |
C4 |
C5 |
120.619 |
|
C4 |
C5 |
C6 |
119.565 |
|
C6 |
C1 |
N7 |
115.184 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
118.968 |
|
C1 |
C6 |
H13 |
118.535 |
|
C2 |
C3 |
H10 |
120.106 |
|
C3 |
C2 |
H9 |
121.999 |
|
C3 |
C4 |
H11 |
119.606 |
|
C4 |
C3 |
H10 |
119.801 |
|
C4 |
C5 |
H12 |
120.165 |
|
C5 |
C4 |
H11 |
119.774 |
|
C5 |
C6 |
H13 |
121.907 |
|
C6 |
C5 |
H12 |
120.270 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.